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COCONUT Compound

(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R})-2,3-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

CNP0263845.2 · C16H24O10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R})-2,3-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0263845.2
InChIKeyJUYHDXTVLYGGTJ-BRERNLBNSA-N
InChIInChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)18)12(20)9(19)6-25-16-15(23)14(22)13(21)11(5-17)26-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,16-/m1/s1
SMILESCOC1=CC([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O

Properties

Molecular FormulaC16H24O10
Molecular Weight376.36
Exact Mass376.13695
Log P (ALogP)-2.39
TPSA169.30
H-Bond Donors / Acceptors7 / 10
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.27
NP-likeness1.93

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylethanoids (C6-C2)
NP ClassPhenylethanoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acyl glycosides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (3)

  1. 10.1016/S0031-9422(96)00760-1
  2. 10.1021/NP7007329
  3. 10.3891/ACTA.CHEM.SCAND.36B-0695

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.